============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 13.556 5.640 -9.078 -99.200 -91.000 TYR 11 0.840 14.243 2.454 -2.452 -99.200 -91.000 TRP 16 1.040 -4.042 3.704 -6.451 -99.200 -91.000 TRP6 16 1.020 -5.678 3.607 -4.769 -99.200 -91.000 TYR 22 0.840 -13.433 -7.133 0.994 -99.200 -91.000 TRP 24 1.040 -6.150 -3.146 -8.294 -99.200 -91.000 TRP6 24 1.020 -4.027 -3.108 -9.297 -99.200 -91.000 TRP 25 1.040 -4.824 -1.264 1.509 -99.200 -91.000 TRP6 25 1.020 -6.892 -1.463 2.602 -99.200 -91.000 HIS 44 0.900 10.958 -12.831 -3.957 -99.200 -91.000 PHE 49 1.000 8.766 -2.026 -5.946 -99.200 -91.000 PHE 52 1.000 2.902 1.416 6.385 -99.200 -91.000 PHE 53 1.000 0.695 -4.107 0.588 -99.200 -91.000 PHE 54 1.000 -0.003 4.215 2.305 -99.200 -91.000 HIS 57 0.900 -1.007 1.288 9.476 -99.200 -91.000 TYR 59 0.840 7.044 -2.000 6.911 -99.200 -91.000 TYR 60 0.840 2.355 -7.819 3.208 -99.200 -91.000 TRP 61 1.040 10.664 -8.022 1.113 -99.200 -91.000 TRP6 61 1.020 12.256 -6.402 0.516 -99.200 -91.000 HIS 63 0.900 5.831 -9.353 -9.775 -99.200 -91.000 PHE 68 1.000 -2.499 0.686 -12.943 -99.200 -91.000 TYR 70 0.840 -2.649 8.746 -4.665 -99.200 -91.000 PHE 77 1.000 -16.621 7.386 -7.511 -99.200 -91.000 PHE 88 1.000 -10.292 1.262 -0.354 -99.200 -91.000 PHE 99 1.000 1.059 12.532 -4.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA7 GLY 1 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 2daqA7 GLY 1 HA3 0.01 -0.22 0.21 -0.51 4.01 3.51 2daqA7 SER 2 H 0.01 -0.14 0.09 -0.55 8.46 7.87 2daqA7 SER 2 HA 0.01 0.32 0.99 -0.75 4.49 5.06 2daqA7 SER 2 HB2 0.01 0.06 -0.05 -0.04 3.95 3.93 2daqA7 SER 2 HB3 0.01 -0.12 0.13 -0.04 3.93 3.90 2daqA7 SER 3 H 0.01 -0.02 0.15 -0.55 8.46 8.05 2daqA7 SER 3 HA 0.01 0.19 0.59 -0.75 4.49 4.52 2daqA7 SER 3 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2daqA7 SER 3 HB3 0.01 -0.06 0.10 -0.04 3.93 3.93 2daqA7 GLY 4 H 0.01 -0.04 -0.03 -0.55 8.43 7.82 2daqA7 GLY 4 HA2 0.01 0.15 0.23 -0.51 4.01 3.89 2daqA7 GLY 4 HA3 0.02 0.10 0.37 -0.51 4.01 3.99 2daqA7 SER 5 H 0.01 0.11 0.03 -0.55 8.46 8.07 2daqA7 SER 5 HA 0.01 0.11 0.65 -0.75 4.49 4.51 2daqA7 SER 5 HB2 0.01 0.09 0.22 -0.04 3.95 4.23 2daqA7 SER 5 HB3 0.01 0.16 0.06 -0.04 3.93 4.12 2daqA7 SER 6 H 0.03 0.22 0.15 -0.55 8.46 8.31 2daqA7 SER 6 HA 0.03 0.12 0.70 -0.75 4.49 4.59 2daqA7 SER 6 HB2 0.04 0.04 0.14 -0.04 3.95 4.12 2daqA7 SER 6 HB3 0.06 -0.01 0.15 -0.04 3.93 4.09 2daqA7 GLY 7 H 0.04 0.28 0.04 -0.55 8.43 8.24 2daqA7 GLY 7 HA2 0.03 0.03 0.28 -0.51 4.01 3.85 2daqA7 GLY 7 HA3 0.08 0.08 0.40 -0.51 4.01 4.05 2daqA7 LYS 8 H -0.08 0.19 0.07 -0.55 8.42 8.05 2daqA7 LYS 8 HA -0.00 0.15 0.91 -0.75 4.32 4.62 2daqA7 LYS 8 HB2 -0.04 0.00 0.19 -0.04 1.87 1.98 2daqA7 LYS 8 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 2daqA7 LYS 8 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.40 2daqA7 LYS 8 HG3 0.01 0.11 -0.31 -0.04 1.46 1.24 2daqA7 LYS 8 HD2 0.01 -0.09 -0.17 -0.04 1.69 1.39 2daqA7 LYS 8 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2daqA7 LYS 8 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2daqA7 LYS 8 HE3 0.02 0.03 -0.05 -0.04 2.99 2.94 2daqA7 LEU 9 H -0.03 0.18 -0.19 -0.55 8.37 7.79 2daqA7 LEU 9 HA -0.05 0.05 0.28 -0.75 4.35 3.88 2daqA7 LEU 9 HB2 -0.25 0.18 -0.17 -0.04 1.64 1.36 2daqA7 LEU 9 HB3 -0.33 -0.05 0.08 -0.04 1.64 1.30 2daqA7 LEU 9 HG 0.01 -0.02 -0.09 -0.04 1.64 1.49 2daqA7 LEU 9 HD13 0.26 -0.00 -0.07 -0.04 0.93 1.08 2daqA7 LEU 9 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 2daqA7 HIS 10 H -0.15 0.24 0.12 -0.55 8.41 8.07 2daqA7 HIS 10 HA -0.31 0.02 0.43 -0.75 4.63 4.02 2daqA7 HIS 10 HB2 -0.06 -0.05 -0.26 -0.04 3.26 2.85 2daqA7 HIS 10 HB3 -0.06 0.08 -0.05 -0.04 3.20 3.12 2daqA7 HIS 10 HD2 -0.16 -0.11 0.08 -0.04 6.97 6.73 2daqA7 HIS 10 HE1 -0.03 -0.09 -0.02 -0.04 7.75 7.57 2daqA7 TYR 11 H -0.27 0.06 0.05 -0.55 8.29 7.58 2daqA7 TYR 11 HA -0.05 0.04 0.10 -0.75 4.56 3.89 2daqA7 TYR 11 HB2 0.04 0.02 -0.02 -0.04 3.06 3.06 2daqA7 TYR 11 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.85 2daqA7 TYR 11 HD2 0.02 0.10 -0.13 -0.04 7.15 7.11 2daqA7 TYR 11 HE2 0.08 0.04 0.10 -0.04 6.85 7.03 2daqA7 LYS 12 H 0.13 0.20 0.20 -0.55 8.42 8.39 2daqA7 LYS 12 HA 0.06 -0.01 0.40 -0.75 4.32 4.02 2daqA7 LYS 12 HB2 0.06 0.05 -0.17 -0.04 1.87 1.77 2daqA7 LYS 12 HB3 0.02 0.01 0.15 -0.04 1.79 1.93 2daqA7 LYS 12 HG2 0.02 -0.02 0.12 -0.04 1.46 1.54 2daqA7 LYS 12 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 2daqA7 LYS 12 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2daqA7 LYS 12 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2daqA7 LYS 12 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2daqA7 LYS 12 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 2daqA7 GLN 13 H 0.06 0.11 0.05 -0.55 8.47 8.15 2daqA7 GLN 13 HA 0.09 0.13 0.82 -0.75 4.36 4.65 2daqA7 GLN 13 HB2 0.06 0.21 -0.07 -0.04 2.15 2.30 2daqA7 GLN 13 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2daqA7 GLN 13 HG2 0.07 -0.07 -0.32 -0.04 2.40 2.03 2daqA7 GLN 13 HG3 0.12 0.03 0.05 -0.04 2.39 2.55 2daqA7 GLN 13 HE21 0.10 0.01 -0.01 -0.04 6.97 7.03 2daqA7 GLN 13 HE22 0.06 -0.03 -0.00 -0.04 7.69 7.68 2daqA7 ILE 14 H 0.15 0.20 0.19 -0.55 8.25 8.24 2daqA7 ILE 14 HA 0.03 0.07 0.79 -0.75 4.18 4.32 2daqA7 ILE 14 HB -0.20 0.04 0.21 -0.04 1.89 1.91 2daqA7 ILE 14 HG12 0.14 -0.08 0.07 -0.04 1.49 1.57 2daqA7 ILE 14 HG13 0.15 0.03 0.12 -0.04 1.21 1.47 2daqA7 ILE 14 HG23 -0.63 0.02 0.01 -0.04 0.93 0.29 2daqA7 ILE 14 HD13 0.03 0.06 0.02 -0.04 0.88 0.96 2daqA7 VAL 15 H -0.05 1.05 0.69 -0.55 8.24 9.38 2daqA7 VAL 15 HA 0.15 0.12 0.97 -0.75 4.13 4.62 2daqA7 VAL 15 HB 0.21 -0.10 0.01 -0.04 2.12 2.21 2daqA7 VAL 15 HG13 0.12 -0.03 -0.19 -0.04 0.97 0.83 2daqA7 VAL 15 HG23 0.06 0.04 -0.09 -0.04 0.95 0.92 2daqA7 TRP 16 H 0.49 0.51 0.34 -0.55 7.97 8.76 2daqA7 TRP 16 HA 0.25 0.16 0.99 -0.75 4.62 5.26 2daqA7 TRP 16 HB2 0.20 -0.07 0.13 -0.04 3.23 3.45 2daqA7 TRP 16 HB3 0.33 0.04 -0.04 -0.04 3.23 3.52 2daqA7 TRP 16 HD1 0.10 0.05 -0.31 -0.04 7.22 7.02 2daqA7 TRP 16 HE1 -0.20 0.00 -0.04 -0.04 10.20 9.93 2daqA7 TRP 16 HE3 0.27 0.02 -0.40 -0.04 7.59 7.44 2daqA7 TRP 16 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 2daqA7 TRP 16 HZ3 0.08 0.06 -0.18 -0.04 7.13 7.05 2daqA7 TRP 16 HH2 -0.10 -0.00 -0.07 -0.04 7.19 6.98 2daqA7 VAL 17 H 0.34 0.80 0.36 -0.55 8.24 9.18 2daqA7 VAL 17 HA 0.23 0.06 0.57 -0.75 4.13 4.23 2daqA7 VAL 17 HB -0.30 -0.02 -0.03 -0.04 2.12 1.73 2daqA7 VAL 17 HG13 0.20 -0.08 -0.08 -0.04 0.97 0.97 2daqA7 VAL 17 HG23 0.10 -0.02 -0.06 -0.04 0.95 0.93 2daqA7 LYS 18 H -0.08 0.16 0.12 -0.55 8.42 8.07 2daqA7 LYS 18 HA -1.75 0.03 0.80 -0.75 4.32 2.65 2daqA7 LYS 18 HB2 -1.61 0.17 0.09 -0.04 1.87 0.49 2daqA7 LYS 18 HB3 -0.38 -0.03 0.15 -0.04 1.79 1.49 2daqA7 LYS 18 HG2 -0.37 0.01 -0.24 -0.04 1.46 0.82 2daqA7 LYS 18 HG3 -0.96 -0.11 -0.15 -0.04 1.46 0.20 2daqA7 LYS 18 HD2 -0.17 0.07 0.00 -0.04 1.69 1.55 2daqA7 LYS 18 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 2daqA7 LYS 18 HE2 -0.11 0.00 -0.11 -0.04 2.99 2.73 2daqA7 LYS 18 HE3 0.10 -0.04 -0.06 -0.04 2.99 2.95 2daqA7 LEU 19 H -0.64 0.05 0.06 -0.55 8.37 7.28 2daqA7 LEU 19 HA -0.13 0.23 0.91 -0.75 4.35 4.60 2daqA7 LEU 19 HB2 0.03 0.12 0.06 -0.04 1.64 1.80 2daqA7 LEU 19 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.56 2daqA7 LEU 19 HG 0.15 -0.02 -0.30 -0.04 1.64 1.43 2daqA7 LEU 19 HD13 0.19 0.03 -0.11 -0.04 0.93 1.00 2daqA7 LEU 19 HD23 0.12 -0.01 -0.38 -0.04 0.89 0.58 2daqA7 GLY 20 H -0.13 0.23 -0.08 -0.55 8.43 7.91 2daqA7 GLY 20 HA2 -0.06 -0.01 0.29 -0.51 4.01 3.72 2daqA7 GLY 20 HA3 -0.06 0.23 0.80 -0.51 4.01 4.47 2daqA7 ASN 21 H 0.02 0.14 -0.17 -0.55 8.53 7.97 2daqA7 ASN 21 HA -0.05 0.13 0.70 -0.75 4.76 4.78 2daqA7 ASN 21 HB2 0.04 0.02 0.02 -0.04 2.88 2.91 2daqA7 ASN 21 HB3 0.24 0.05 -0.08 -0.04 2.79 2.96 2daqA7 ASN 21 HD21 0.17 0.02 -0.02 -0.04 7.03 7.16 2daqA7 ASN 21 HD22 0.04 -0.00 0.00 -0.04 7.74 7.74 2daqA7 TYR 22 H -0.32 0.09 0.15 -0.55 8.29 7.66 2daqA7 TYR 22 HA -0.02 -0.04 0.35 -0.75 4.56 4.10 2daqA7 TYR 22 HB2 0.09 0.17 -0.20 -0.04 3.06 3.08 2daqA7 TYR 22 HB3 0.01 -0.03 0.20 -0.04 2.98 3.12 2daqA7 TYR 22 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.04 2daqA7 TYR 22 HE2 0.00 0.01 0.00 -0.04 6.85 6.83 2daqA7 ARG 23 H 0.06 -0.02 -0.32 -0.55 8.46 7.63 2daqA7 ARG 23 HA 0.21 -0.03 0.22 -0.75 4.34 3.98 2daqA7 ARG 23 HB2 -0.04 0.10 -0.31 -0.04 1.90 1.61 2daqA7 ARG 23 HB3 0.15 -0.03 0.15 -0.04 1.80 2.02 2daqA7 ARG 23 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 2daqA7 ARG 23 HG3 0.06 -0.01 0.05 -0.04 1.67 1.73 2daqA7 ARG 23 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2daqA7 ARG 23 HD3 -0.06 0.03 -0.15 -0.04 3.22 3.00 2daqA7 TRP 24 H 0.58 0.00 0.12 -0.55 7.97 8.12 2daqA7 TRP 24 HA 0.26 -0.07 0.47 -0.75 4.62 4.52 2daqA7 TRP 24 HB2 0.12 -0.07 0.04 -0.04 3.23 3.28 2daqA7 TRP 24 HB3 0.37 0.25 0.14 -0.04 3.23 3.95 2daqA7 TRP 24 HD1 0.01 -0.13 0.02 -0.04 7.22 7.07 2daqA7 TRP 24 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.13 2daqA7 TRP 24 HE3 0.31 0.01 -0.69 -0.04 7.59 7.18 2daqA7 TRP 24 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.43 2daqA7 TRP 24 HZ3 0.38 0.19 -0.01 -0.04 7.13 7.65 2daqA7 TRP 24 HH2 0.33 0.03 -0.08 -0.04 7.19 7.43 2daqA7 TRP 25 H 0.70 0.49 0.25 -0.55 7.97 8.87 2daqA7 TRP 25 HA 0.64 0.21 0.88 -0.75 4.62 5.60 2daqA7 TRP 25 HB2 0.29 0.08 -0.14 -0.04 3.23 3.42 2daqA7 TRP 25 HB3 0.18 -0.07 -0.01 -0.04 3.23 3.29 2daqA7 TRP 25 HD1 -0.05 0.11 -0.08 -0.04 7.22 7.16 2daqA7 TRP 25 HE1 0.10 0.38 -0.07 -0.04 10.20 10.57 2daqA7 TRP 25 HE3 0.35 0.22 0.01 -0.04 7.59 8.13 2daqA7 TRP 25 HZ2 0.11 -0.07 -0.11 -0.04 7.44 7.33 2daqA7 TRP 25 HZ3 0.24 -0.05 0.06 -0.04 7.13 7.33 2daqA7 TRP 25 HH2 0.16 -0.27 -0.16 -0.04 7.19 6.89 2daqA7 PRO 26 HA -0.55 0.16 0.73 -0.51 4.44 4.27 2daqA7 PRO 26 HB2 -0.23 0.03 0.01 -0.04 2.28 2.05 2daqA7 PRO 26 HB3 -1.18 0.04 0.08 -0.04 2.02 0.92 2daqA7 PRO 26 HG2 -0.60 -0.03 -0.18 -0.04 2.03 1.17 2daqA7 PRO 26 HG3 -0.66 0.04 -0.04 -0.04 2.03 1.32 2daqA7 PRO 26 HD2 -2.08 0.07 0.19 -0.04 3.68 1.82 2daqA7 PRO 26 HD3 -0.28 0.19 0.17 -0.04 3.65 3.69 2daqA7 ALA 27 H -0.22 0.75 0.55 -0.55 8.40 8.93 2daqA7 ALA 27 HA -1.26 0.03 0.75 -0.75 4.34 3.11 2daqA7 ALA 27 HB3 -0.56 -0.02 -0.14 -0.04 1.41 0.65 2daqA7 GLU 28 H -0.48 0.42 0.36 -0.55 8.60 8.34 2daqA7 GLU 28 HA 0.01 0.33 1.18 -0.75 4.29 5.05 2daqA7 GLU 28 HB2 0.29 0.02 -0.09 -0.04 2.09 2.26 2daqA7 GLU 28 HB3 0.25 -0.04 0.06 -0.04 1.99 2.22 2daqA7 GLU 28 HG2 0.08 0.02 -0.14 -0.04 2.34 2.25 2daqA7 GLU 28 HG3 0.12 -0.01 -0.21 -0.04 2.34 2.20 2daqA7 ILE 29 H 0.02 0.68 0.30 -0.55 8.25 8.71 2daqA7 ILE 29 HA 0.09 0.05 0.63 -0.75 4.18 4.20 2daqA7 ILE 29 HB -0.07 0.09 0.09 -0.04 1.89 1.96 2daqA7 ILE 29 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.37 2daqA7 ILE 29 HG13 -0.02 0.01 0.02 -0.04 1.21 1.18 2daqA7 ILE 29 HG23 -0.24 0.06 -0.22 -0.04 0.93 0.49 2daqA7 ILE 29 HD13 -0.51 -0.00 -0.07 -0.04 0.88 0.25 2daqA7 CYS 30 H 0.11 0.79 0.59 -0.55 8.50 9.44 2daqA7 CYS 30 HA 0.04 0.07 0.99 -0.75 4.58 4.92 2daqA7 CYS 30 HB2 0.09 -0.03 -0.11 -0.04 2.97 2.87 2daqA7 CYS 30 HB3 -0.06 0.04 -0.02 -0.04 2.97 2.89 2daqA7 ASN 31 H -0.19 0.09 0.20 -0.55 8.53 8.09 2daqA7 ASN 31 HA -0.95 0.27 0.80 -0.75 4.76 4.13 2daqA7 ASN 31 HB2 -0.30 -0.03 0.12 -0.04 2.88 2.63 2daqA7 ASN 31 HB3 -0.48 -0.05 0.14 -0.04 2.79 2.36 2daqA7 ASN 31 HD21 -0.57 -0.01 0.05 -0.04 7.03 6.46 2daqA7 ASN 31 HD22 -0.31 0.06 0.01 -0.04 7.74 7.45 2daqA7 PRO 32 HA 0.10 0.12 0.51 -0.51 4.44 4.65 2daqA7 PRO 32 HB2 0.21 0.08 0.00 -0.04 2.28 2.53 2daqA7 PRO 32 HB3 0.51 0.03 0.11 -0.04 2.02 2.63 2daqA7 PRO 32 HG2 0.13 0.06 0.08 -0.04 2.03 2.26 2daqA7 PRO 32 HG3 0.33 0.07 0.12 -0.04 2.03 2.51 2daqA7 PRO 32 HD2 -0.27 0.07 0.26 -0.04 3.68 3.69 2daqA7 PRO 32 HD3 -0.09 0.22 0.30 -0.04 3.65 4.04 2daqA7 ARG 33 H -0.11 0.05 -0.15 -0.55 8.46 7.70 2daqA7 ARG 33 HA -0.02 0.21 0.58 -0.75 4.34 4.35 2daqA7 ARG 33 HB2 -0.08 -0.04 -0.01 -0.04 1.90 1.74 2daqA7 ARG 33 HB3 -0.04 0.05 0.08 -0.04 1.80 1.85 2daqA7 ARG 33 HG2 -0.00 -0.10 -0.04 -0.04 1.67 1.48 2daqA7 ARG 33 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 2daqA7 ARG 33 HD2 -0.00 0.05 0.02 -0.04 3.22 3.24 2daqA7 ARG 33 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 2daqA7 SER 34 H -0.13 -0.02 -0.57 -0.55 8.46 7.19 2daqA7 SER 34 HA -0.10 0.16 0.63 -0.75 4.49 4.43 2daqA7 SER 34 HB2 -0.16 -0.17 0.10 -0.04 3.95 3.69 2daqA7 SER 34 HB3 -0.16 -0.01 0.10 -0.04 3.93 3.82 2daqA7 VAL 35 H -0.23 0.23 0.02 -0.55 8.24 7.71 2daqA7 VAL 35 HA -0.56 0.02 0.29 -0.75 4.13 3.12 2daqA7 VAL 35 HB -0.75 -0.02 0.07 -0.04 2.12 1.38 2daqA7 VAL 35 HG13 -0.51 0.03 -0.03 -0.04 0.97 0.42 2daqA7 VAL 35 HG23 -0.10 -0.00 -0.16 -0.04 0.95 0.65 2daqA7 PRO 36 HA -0.05 0.23 0.57 -0.51 4.44 4.68 2daqA7 PRO 36 HB2 0.00 -0.14 0.07 -0.04 2.28 2.18 2daqA7 PRO 36 HB3 -0.01 0.12 0.14 -0.04 2.02 2.23 2daqA7 PRO 36 HG2 0.04 -0.03 0.09 -0.04 2.03 2.10 2daqA7 PRO 36 HG3 0.07 0.11 0.09 -0.04 2.03 2.26 2daqA7 PRO 36 HD2 -0.54 0.03 0.20 -0.04 3.68 3.33 2daqA7 PRO 36 HD3 -0.43 0.17 0.18 -0.04 3.65 3.53 2daqA7 LEU 37 H -0.01 0.22 0.17 -0.55 8.37 8.21 2daqA7 LEU 37 HA 0.03 0.11 0.32 -0.75 4.35 4.06 2daqA7 LEU 37 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 2daqA7 LEU 37 HB3 0.02 0.04 -0.06 -0.04 1.64 1.61 2daqA7 LEU 37 HG 0.01 0.02 0.02 -0.04 1.64 1.64 2daqA7 LEU 37 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2daqA7 LEU 37 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2daqA7 ASN 38 H 0.02 0.03 -0.48 -0.55 8.53 7.55 2daqA7 ASN 38 HA 0.04 0.07 0.28 -0.75 4.76 4.40 2daqA7 ASN 38 HB2 0.04 -0.05 0.05 -0.04 2.88 2.88 2daqA7 ASN 38 HB3 0.07 0.04 -0.05 -0.04 2.79 2.81 2daqA7 ASN 38 HD21 0.06 0.02 -0.12 -0.04 7.03 6.95 2daqA7 ASN 38 HD22 0.04 0.02 -0.00 -0.04 7.74 7.75 2daqA7 ILE 39 H 0.04 0.48 -0.21 -0.55 8.25 8.01 2daqA7 ILE 39 HA 0.20 0.09 0.52 -0.75 4.18 4.24 2daqA7 ILE 39 HB -0.02 0.10 -0.00 -0.04 1.89 1.93 2daqA7 ILE 39 HG12 -0.04 0.01 0.08 -0.04 1.49 1.51 2daqA7 ILE 39 HG13 -0.16 -0.05 0.05 -0.04 1.21 1.01 2daqA7 ILE 39 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 2daqA7 ILE 39 HD13 0.15 0.01 -0.07 -0.04 0.88 0.92 2daqA7 GLN 40 H 0.12 0.29 -0.18 -0.55 8.47 8.16 2daqA7 GLN 40 HA 0.27 -0.05 0.27 -0.75 4.36 4.09 2daqA7 GLN 40 HB2 0.06 0.05 0.10 -0.04 2.15 2.32 2daqA7 GLN 40 HB3 0.06 -0.03 0.03 -0.04 2.02 2.04 2daqA7 GLN 40 HG2 0.17 -0.01 -0.02 -0.04 2.40 2.49 2daqA7 GLN 40 HG3 0.07 0.04 -0.26 -0.04 2.39 2.20 2daqA7 GLN 40 HE21 0.00 0.24 -0.20 -0.04 6.97 6.97 2daqA7 GLN 40 HE22 0.01 -0.07 -0.03 -0.04 7.69 7.56 2daqA7 GLY 41 H 0.10 0.28 -0.89 -0.55 8.43 7.38 2daqA7 GLY 41 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2daqA7 GLY 41 HA3 0.04 0.02 0.22 -0.51 4.01 3.78 2daqA7 LEU 42 H 0.15 0.36 -0.08 -0.55 8.37 8.25 2daqA7 LEU 42 HA 0.03 -0.02 0.39 -0.75 4.35 4.00 2daqA7 LEU 42 HB2 0.20 -0.10 0.08 -0.04 1.64 1.78 2daqA7 LEU 42 HB3 0.19 -0.03 0.04 -0.04 1.64 1.79 2daqA7 LEU 42 HG 0.31 0.14 0.26 -0.04 1.64 2.30 2daqA7 LEU 42 HD13 0.38 -0.04 0.02 -0.04 0.93 1.25 2daqA7 LEU 42 HD23 0.12 -0.02 0.04 -0.04 0.89 0.99 2daqA7 LYS 43 H -0.51 0.06 -0.21 -0.55 8.42 7.21 2daqA7 LYS 43 HA -0.72 -0.14 0.30 -0.75 4.32 3.01 2daqA7 LYS 43 HB2 -0.15 0.25 -0.53 -0.04 1.87 1.41 2daqA7 LYS 43 HB3 -0.17 -0.01 0.01 -0.04 1.79 1.58 2daqA7 LYS 43 HG2 -0.21 -0.13 -0.01 -0.04 1.46 1.07 2daqA7 LYS 43 HG3 -0.22 0.06 0.02 -0.04 1.46 1.28 2daqA7 LYS 43 HD2 -0.08 0.09 -0.02 -0.04 1.69 1.65 2daqA7 LYS 43 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 2daqA7 LYS 43 HE2 -0.08 -0.05 -0.03 -0.04 2.99 2.79 2daqA7 LYS 43 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.84 2daqA7 HIS 44 H -0.53 0.01 -0.02 -0.55 8.41 7.32 2daqA7 HIS 44 HA -0.18 0.11 0.38 -0.75 4.63 4.19 2daqA7 HIS 44 HB2 -0.24 0.20 -0.43 -0.04 3.26 2.75 2daqA7 HIS 44 HB3 -0.09 -0.15 -0.12 -0.04 3.20 2.80 2daqA7 HIS 44 HD2 -0.06 0.13 0.11 -0.04 6.97 7.10 2daqA7 HIS 44 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 2daqA7 ASP 45 H -0.28 0.05 0.01 -0.55 8.40 7.64 2daqA7 ASP 45 HA 0.15 0.38 0.34 -0.75 4.63 4.75 2daqA7 ASP 45 HB2 -0.05 0.11 0.10 -0.04 2.71 2.82 2daqA7 ASP 45 HB3 0.05 -0.01 0.19 -0.04 2.70 2.89 2daqA7 LEU 46 H 0.03 0.08 0.19 -0.55 8.37 8.12 2daqA7 LEU 46 HA 0.01 -0.00 0.39 -0.75 4.35 3.99 2daqA7 LEU 46 HB2 -0.13 0.39 -0.15 -0.04 1.64 1.71 2daqA7 LEU 46 HB3 -0.06 -0.03 0.28 -0.04 1.64 1.79 2daqA7 LEU 46 HG -0.06 -0.05 0.01 -0.04 1.64 1.50 2daqA7 LEU 46 HD13 -0.11 0.01 0.01 -0.04 0.93 0.81 2daqA7 LEU 46 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.86 2daqA7 GLY 47 H 0.09 0.09 -0.06 -0.55 8.43 8.01 2daqA7 GLY 47 HA2 0.11 0.02 0.31 -0.51 4.01 3.94 2daqA7 GLY 47 HA3 0.09 0.19 0.76 -0.51 4.01 4.53 2daqA7 ASP 48 H 0.12 0.27 -0.88 -0.55 8.40 7.36 2daqA7 ASP 48 HA -0.29 0.40 0.34 -0.75 4.63 4.33 2daqA7 ASP 48 HB2 0.35 -0.06 -0.26 -0.04 2.71 2.70 2daqA7 ASP 48 HB3 0.25 -0.09 -0.45 -0.04 2.70 2.37 2daqA7 PHE 49 H -0.74 0.40 0.18 -0.55 8.34 7.63 2daqA7 PHE 49 HA 0.46 0.13 0.84 -0.75 4.62 5.30 2daqA7 PHE 49 HB2 0.15 0.14 0.00 -0.04 3.15 3.41 2daqA7 PHE 49 HB3 0.14 -0.01 -0.10 -0.04 3.06 3.05 2daqA7 PHE 49 HD2 0.05 -0.01 -0.26 -0.04 7.28 7.01 2daqA7 PHE 49 HE2 0.04 -0.05 -0.07 -0.04 7.38 7.26 2daqA7 PHE 49 HZ 0.04 -0.13 -0.02 -0.04 7.32 7.16 2daqA7 PRO 50 HA -0.83 0.15 0.57 -0.51 4.44 3.82 2daqA7 PRO 50 HB2 -0.28 -0.00 -0.24 -0.04 2.28 1.73 2daqA7 PRO 50 HB3 -0.91 0.02 -0.06 -0.04 2.02 1.03 2daqA7 PRO 50 HG2 0.03 -0.03 -0.52 -0.04 2.03 1.46 2daqA7 PRO 50 HG3 0.11 -0.03 -0.14 -0.04 2.03 1.93 2daqA7 PRO 50 HD2 0.45 0.17 0.22 -0.04 3.68 4.49 2daqA7 PRO 50 HD3 0.51 0.09 0.19 -0.04 3.65 4.40 2daqA7 VAL 51 H -0.07 0.27 0.38 -0.55 8.24 8.27 2daqA7 VAL 51 HA 0.14 0.03 1.02 -0.75 4.13 4.56 2daqA7 VAL 51 HB 0.10 -0.01 -0.10 -0.04 2.12 2.08 2daqA7 VAL 51 HG13 0.38 0.10 -0.30 -0.04 0.97 1.10 2daqA7 VAL 51 HG23 0.32 0.00 -0.08 -0.04 0.95 1.15 2daqA7 PHE 52 H 0.10 0.58 0.30 -0.55 8.34 8.76 2daqA7 PHE 52 HA -0.05 0.23 0.95 -0.75 4.62 5.00 2daqA7 PHE 52 HB2 0.12 0.01 -0.10 -0.04 3.15 3.14 2daqA7 PHE 52 HB3 -0.13 0.01 0.16 -0.04 3.06 3.05 2daqA7 PHE 52 HD2 -0.48 -0.00 -0.14 -0.04 7.28 6.61 2daqA7 PHE 52 HE2 -0.13 0.04 -0.15 -0.04 7.38 7.10 2daqA7 PHE 52 HZ -0.71 0.06 -0.11 -0.04 7.32 6.52 2daqA7 PHE 53 H -0.16 0.50 0.23 -0.55 8.34 8.36 2daqA7 PHE 53 HA -0.30 0.18 0.89 -0.75 4.62 4.64 2daqA7 PHE 53 HB2 -0.23 -0.03 0.31 -0.04 3.15 3.16 2daqA7 PHE 53 HB3 -0.19 0.06 0.14 -0.04 3.06 3.03 2daqA7 PHE 53 HD2 -0.11 -0.02 -0.09 -0.04 7.28 7.02 2daqA7 PHE 53 HE2 0.04 0.00 -0.13 -0.04 7.38 7.25 2daqA7 PHE 53 HZ 0.00 0.01 -0.12 -0.04 7.32 7.18 2daqA7 PHE 54 H -0.77 0.29 0.26 -0.55 8.34 7.56 2daqA7 PHE 54 HA -0.13 0.03 0.28 -0.75 4.62 4.04 2daqA7 PHE 54 HB2 0.02 0.06 0.07 -0.04 3.15 3.26 2daqA7 PHE 54 HB3 0.06 -0.04 0.19 -0.04 3.06 3.22 2daqA7 PHE 54 HD2 -0.00 0.00 -0.18 -0.04 7.28 7.06 2daqA7 PHE 54 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.21 2daqA7 PHE 54 HZ -0.06 0.00 -0.10 -0.04 7.32 7.12 2daqA7 GLY 55 H 0.58 0.16 0.06 -0.55 8.43 8.68 2daqA7 GLY 55 HA2 0.27 0.04 0.34 -0.51 4.01 4.15 2daqA7 GLY 55 HA3 0.61 0.05 0.41 -0.51 4.01 4.57 2daqA7 SER 56 H 0.19 0.75 0.03 -0.55 8.46 8.88 2daqA7 SER 56 HA -0.14 0.09 0.58 -0.75 4.49 4.26 2daqA7 SER 56 HB2 -0.16 -0.02 -0.03 -0.04 3.95 3.70 2daqA7 SER 56 HB3 -0.27 -0.06 0.06 -0.04 3.93 3.62 2daqA7 HIS 57 H -0.04 0.80 0.04 -0.55 8.41 8.67 2daqA7 HIS 57 HA -0.98 -0.08 0.18 -0.75 4.63 2.99 2daqA7 HIS 57 HB2 0.03 0.25 0.23 -0.04 3.26 3.74 2daqA7 HIS 57 HB3 0.32 -0.07 0.04 -0.04 3.20 3.45 2daqA7 HIS 57 HD2 0.15 -0.00 -0.07 -0.04 6.97 7.00 2daqA7 HIS 57 HE1 0.19 -0.19 -0.02 -0.04 7.75 7.69 2daqA7 ASP 58 H -0.47 0.13 0.17 -0.55 8.40 7.69 2daqA7 ASP 58 HA -0.42 0.17 0.78 -0.75 4.63 4.41 2daqA7 ASP 58 HB2 -0.53 -0.04 -0.08 -0.04 2.71 2.02 2daqA7 ASP 58 HB3 -0.53 0.05 0.02 -0.04 2.70 2.21 2daqA7 TYR 59 H -0.39 0.16 0.18 -0.55 8.29 7.69 2daqA7 TYR 59 HA -0.19 0.39 1.02 -0.75 4.56 5.04 2daqA7 TYR 59 HB2 -0.21 -0.03 0.13 -0.04 3.06 2.91 2daqA7 TYR 59 HB3 -0.26 0.01 0.09 -0.04 2.98 2.78 2daqA7 TYR 59 HD2 -0.01 0.14 -0.03 -0.04 7.15 7.21 2daqA7 TYR 59 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 2daqA7 TYR 60 H -0.03 0.27 0.29 -0.55 8.29 8.28 2daqA7 TYR 60 HA -0.07 0.17 0.75 -0.75 4.56 4.65 2daqA7 TYR 60 HB2 -0.13 -0.03 -0.08 -0.04 3.06 2.78 2daqA7 TYR 60 HB3 -0.11 0.05 -0.07 -0.04 2.98 2.80 2daqA7 TYR 60 HD2 -1.04 -0.01 -0.08 -0.04 7.15 5.98 2daqA7 TYR 60 HE2 -0.52 -0.02 -0.08 -0.04 6.85 6.19 2daqA7 TRP 61 H 0.32 0.23 0.07 -0.55 7.97 8.04 2daqA7 TRP 61 HA 0.09 0.26 0.82 -0.75 4.62 5.03 2daqA7 TRP 61 HB2 -0.01 0.07 0.02 -0.04 3.23 3.27 2daqA7 TRP 61 HB3 0.08 -0.03 -0.18 -0.04 3.23 3.06 2daqA7 TRP 61 HD1 0.05 0.05 -0.10 -0.04 7.22 7.18 2daqA7 TRP 61 HE1 0.04 0.28 -0.11 -0.04 10.20 10.37 2daqA7 TRP 61 HE3 0.11 0.04 -0.48 -0.04 7.59 7.22 2daqA7 TRP 61 HZ2 0.03 0.03 -0.23 -0.04 7.44 7.23 2daqA7 TRP 61 HZ3 0.16 0.06 -0.03 -0.04 7.13 7.28 2daqA7 TRP 61 HH2 0.08 -0.01 -0.02 -0.04 7.19 7.20 2daqA7 VAL 62 H 0.02 0.36 0.14 -0.55 8.24 8.22 2daqA7 VAL 62 HA 0.09 0.13 0.81 -0.75 4.13 4.41 2daqA7 VAL 62 HB -0.06 0.02 -0.01 -0.04 2.12 2.03 2daqA7 VAL 62 HG13 0.07 0.08 -0.35 -0.04 0.97 0.73 2daqA7 VAL 62 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 2daqA7 HIS 63 H 0.27 0.12 0.02 -0.55 8.41 8.28 2daqA7 HIS 63 HA -0.09 0.02 -0.24 -0.75 4.63 3.57 2daqA7 HIS 63 HB2 0.01 -0.03 0.10 -0.04 3.26 3.31 2daqA7 HIS 63 HB3 0.05 0.05 0.04 -0.04 3.20 3.29 2daqA7 HIS 63 HD2 0.04 0.28 -0.04 -0.04 6.97 7.20 2daqA7 HIS 63 HE1 0.02 0.00 -0.07 -0.04 7.75 7.66 2daqA7 GLN 64 H 0.13 0.13 0.11 -0.55 8.47 8.29 2daqA7 GLN 64 HA 0.02 0.14 0.96 -0.75 4.36 4.73 2daqA7 GLN 64 HB2 0.25 -0.05 0.07 -0.04 2.15 2.38 2daqA7 GLN 64 HB3 0.28 0.21 0.07 -0.04 2.02 2.54 2daqA7 GLN 64 HG2 0.14 -0.05 0.06 -0.04 2.40 2.50 2daqA7 GLN 64 HG3 0.11 -0.01 -0.16 -0.04 2.39 2.29 2daqA7 GLN 64 HE21 0.09 -0.01 0.01 -0.04 6.97 7.02 2daqA7 GLN 64 HE22 0.07 -0.01 0.02 -0.04 7.69 7.72 2daqA7 GLY 65 H 0.10 0.12 0.18 -0.55 8.43 8.28 2daqA7 GLY 65 HA2 0.06 0.05 0.32 -0.51 4.01 3.94 2daqA7 GLY 65 HA3 0.10 0.22 0.80 -0.51 4.01 4.61 2daqA7 ARG 66 H -0.00 0.00 -0.05 -0.55 8.46 7.86 2daqA7 ARG 66 HA 0.18 0.26 0.90 -0.75 4.34 4.93 2daqA7 ARG 66 HB2 -0.24 0.04 -0.13 -0.04 1.90 1.53 2daqA7 ARG 66 HB3 -0.04 -0.04 -0.03 -0.04 1.80 1.65 2daqA7 ARG 66 HG2 0.07 0.05 -0.03 -0.04 1.67 1.71 2daqA7 ARG 66 HG3 -0.03 0.01 -0.22 -0.04 1.67 1.39 2daqA7 ARG 66 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.06 2daqA7 ARG 66 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 2daqA7 VAL 67 H 0.17 -0.15 0.10 -0.55 8.24 7.82 2daqA7 VAL 67 HA 0.49 0.43 0.92 -0.75 4.13 5.23 2daqA7 VAL 67 HB 0.27 0.03 -0.08 -0.04 2.12 2.29 2daqA7 VAL 67 HG13 0.22 -0.01 -0.07 -0.04 0.97 1.07 2daqA7 VAL 67 HG23 0.22 -0.02 -0.19 -0.04 0.95 0.93 2daqA7 PHE 68 H 0.62 0.42 0.32 -0.55 8.34 9.15 2daqA7 PHE 68 HA 0.16 0.24 0.92 -0.75 4.62 5.18 2daqA7 PHE 68 HB2 0.15 0.04 0.11 -0.04 3.15 3.41 2daqA7 PHE 68 HB3 0.16 0.03 -0.09 -0.04 3.06 3.12 2daqA7 PHE 68 HD2 -0.06 0.06 -0.11 -0.04 7.28 7.13 2daqA7 PHE 68 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 2daqA7 PHE 68 HZ -0.09 -0.02 -0.03 -0.04 7.32 7.14 2daqA7 PRO 69 HA 0.19 0.14 0.64 -0.51 4.44 4.90 2daqA7 PRO 69 HB2 0.12 0.05 -0.04 -0.04 2.28 2.37 2daqA7 PRO 69 HB3 0.09 0.04 0.08 -0.04 2.02 2.19 2daqA7 PRO 69 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 2daqA7 PRO 69 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2daqA7 PRO 69 HD2 0.14 0.07 0.21 -0.04 3.68 4.06 2daqA7 PRO 69 HD3 -0.16 0.19 0.24 -0.04 3.65 3.87 2daqA7 TYR 70 H 0.26 0.53 0.34 -0.55 8.29 8.87 2daqA7 TYR 70 HA 0.29 0.00 0.60 -0.75 4.56 4.71 2daqA7 TYR 70 HB2 -0.23 -0.08 -0.20 -0.04 3.06 2.50 2daqA7 TYR 70 HB3 -0.12 0.14 0.14 -0.04 2.98 3.10 2daqA7 TYR 70 HD2 -0.80 -0.06 -0.22 -0.04 7.15 6.03 2daqA7 TYR 70 HE2 -0.47 -0.06 -0.06 -0.04 6.85 6.22 2daqA7 VAL 71 H -0.14 0.10 0.20 -0.55 8.24 7.85 2daqA7 VAL 71 HA 0.01 0.19 0.57 -0.75 4.13 4.14 2daqA7 VAL 71 HB -0.10 -0.09 0.04 -0.04 2.12 1.92 2daqA7 VAL 71 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 2daqA7 VAL 71 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 2daqA7 GLU 72 H 0.01 0.21 -0.02 -0.55 8.60 8.26 2daqA7 GLU 72 HA -0.10 0.17 0.91 -0.75 4.29 4.51 2daqA7 GLU 72 HB2 0.05 0.07 -0.11 -0.04 2.09 2.07 2daqA7 GLU 72 HB3 0.26 0.02 0.17 -0.04 1.99 2.40 2daqA7 GLU 72 HG2 0.42 0.03 -0.01 -0.04 2.34 2.74 2daqA7 GLU 72 HG3 0.15 -0.02 -0.12 -0.04 2.34 2.31 2daqA7 GLY 73 H -0.06 0.03 -0.08 -0.55 8.43 7.77 2daqA7 GLY 73 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2daqA7 GLY 73 HA3 0.01 0.26 0.87 -0.51 4.01 4.64 2daqA7 ASP 74 H -0.06 -0.07 -0.02 -0.55 8.40 7.71 2daqA7 ASP 74 HA -0.03 0.21 0.64 -0.75 4.63 4.70 2daqA7 ASP 74 HB2 -0.05 -0.12 -0.23 -0.04 2.71 2.28 2daqA7 ASP 74 HB3 -0.06 0.03 -0.09 -0.04 2.70 2.54 2daqA7 LYS 75 H -0.10 0.15 0.05 -0.55 8.42 7.97 2daqA7 LYS 75 HA -0.06 0.14 0.72 -0.75 4.32 4.36 2daqA7 LYS 75 HB2 -0.12 -0.02 -0.16 -0.04 1.87 1.53 2daqA7 LYS 75 HB3 -0.18 0.01 0.03 -0.04 1.79 1.61 2daqA7 LYS 75 HG2 -0.13 -0.05 0.05 -0.04 1.46 1.29 2daqA7 LYS 75 HG3 -0.11 0.13 0.03 -0.04 1.46 1.47 2daqA7 LYS 75 HD2 -0.16 0.03 -0.02 -0.04 1.69 1.49 2daqA7 LYS 75 HD3 -0.21 -0.01 -0.03 -0.04 1.68 1.39 2daqA7 LYS 75 HE2 -0.20 -0.05 -0.04 -0.04 2.99 2.66 2daqA7 LYS 75 HE3 -0.22 0.02 -0.01 -0.04 2.99 2.73 2daqA7 SER 76 H 0.01 0.23 -0.09 -0.55 8.46 8.06 2daqA7 SER 76 HA 0.00 0.18 0.63 -0.75 4.49 4.55 2daqA7 SER 76 HB2 -0.02 -0.13 -0.22 -0.04 3.95 3.54 2daqA7 SER 76 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 2daqA7 PHE 77 H 0.09 0.22 -0.07 -0.55 8.34 8.03 2daqA7 PHE 77 HA -0.02 0.19 0.93 -0.75 4.62 4.97 2daqA7 PHE 77 HB2 -0.08 -0.05 0.03 -0.04 3.15 3.01 2daqA7 PHE 77 HB3 -0.07 0.03 0.23 -0.04 3.06 3.21 2daqA7 PHE 77 HD2 -0.03 0.00 -0.01 -0.04 7.28 7.20 2daqA7 PHE 77 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 2daqA7 PHE 77 HZ -0.02 0.00 -0.00 -0.04 7.32 7.26 2daqA7 ALA 78 H -0.06 0.23 -0.24 -0.55 8.40 7.78 2daqA7 ALA 78 HA -0.01 0.05 0.35 -0.75 4.34 3.97 2daqA7 ALA 78 HB3 0.16 0.03 -0.10 -0.04 1.41 1.45 2daqA7 GLU 79 H -0.12 0.31 0.15 -0.55 8.60 8.39 2daqA7 GLU 79 HA -0.04 0.14 0.54 -0.75 4.29 4.17 2daqA7 GLU 79 HB2 -0.06 -0.06 -0.13 -0.04 2.09 1.80 2daqA7 GLU 79 HB3 -0.04 0.02 -0.00 -0.04 1.99 1.92 2daqA7 GLU 79 HG2 -0.04 0.02 0.18 -0.04 2.34 2.46 2daqA7 GLU 79 HG3 -0.03 0.09 -0.22 -0.04 2.34 2.14 2daqA7 GLY 80 H -0.03 0.33 0.13 -0.55 8.43 8.31 2daqA7 GLY 80 HA2 -0.03 0.05 0.26 -0.51 4.01 3.78 2daqA7 GLY 80 HA3 -0.03 0.09 0.61 -0.51 4.01 4.17 2daqA7 GLN 81 H -0.01 0.12 0.10 -0.55 8.47 8.13 2daqA7 GLN 81 HA -0.00 0.04 0.36 -0.75 4.36 4.01 2daqA7 GLN 81 HB2 0.00 0.02 0.13 -0.04 2.15 2.27 2daqA7 GLN 81 HB3 0.01 -0.09 -0.01 -0.04 2.02 1.88 2daqA7 GLN 81 HG2 -0.00 0.02 0.10 -0.04 2.40 2.48 2daqA7 GLN 81 HG3 -0.00 0.04 0.08 -0.04 2.39 2.47 2daqA7 GLN 81 HE21 0.00 0.02 0.03 -0.04 6.97 6.99 2daqA7 GLN 81 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 2daqA7 THR 82 H -0.00 0.12 0.18 -0.55 8.28 8.03 2daqA7 THR 82 HA -0.00 0.13 0.40 -0.75 4.39 4.16 2daqA7 THR 82 HB -0.00 0.05 0.14 -0.04 4.32 4.47 2daqA7 THR 82 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 2daqA7 SER 83 H 0.01 0.02 -0.44 -0.55 8.46 7.50 2daqA7 SER 83 HA 0.02 -0.00 0.29 -0.75 4.49 4.04 2daqA7 SER 83 HB2 0.02 0.30 -0.47 -0.04 3.95 3.76 2daqA7 SER 83 HB3 0.04 -0.04 0.06 -0.04 3.93 3.95 2daqA7 ILE 84 H 0.02 0.75 -0.04 -0.55 8.25 8.43 2daqA7 ILE 84 HA 0.03 0.07 0.33 -0.75 4.18 3.85 2daqA7 ILE 84 HB 0.02 0.13 0.14 -0.04 1.89 2.13 2daqA7 ILE 84 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 2daqA7 ILE 84 HG13 0.01 -0.18 -0.56 -0.04 1.21 0.44 2daqA7 ILE 84 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 2daqA7 ILE 84 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2daqA7 ASN 85 H 0.03 0.67 0.25 -0.55 8.53 8.92 2daqA7 ASN 85 HA 0.03 0.04 0.33 -0.75 4.76 4.40 2daqA7 ASN 85 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 2daqA7 ASN 85 HB3 0.03 -0.05 -0.06 -0.04 2.79 2.67 2daqA7 ASN 85 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 2daqA7 ASN 85 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 2daqA7 LYS 86 H 0.05 -0.01 -0.32 -0.55 8.42 7.58 2daqA7 LYS 86 HA 0.08 0.05 0.34 -0.75 4.32 4.04 2daqA7 LYS 86 HB2 0.07 0.01 0.02 -0.04 1.87 1.92 2daqA7 LYS 86 HB3 0.11 -0.12 -0.12 -0.04 1.79 1.61 2daqA7 LYS 86 HG2 0.14 -0.03 0.02 -0.04 1.46 1.54 2daqA7 LYS 86 HG3 0.10 -0.00 0.10 -0.04 1.46 1.62 2daqA7 LYS 86 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.70 2daqA7 LYS 86 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 2daqA7 LYS 86 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 2daqA7 LYS 86 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 2daqA7 THR 87 H 0.19 0.05 0.19 -0.55 8.28 8.16 2daqA7 THR 87 HA 0.18 0.31 0.82 -0.75 4.39 4.94 2daqA7 THR 87 HB 0.35 -0.06 0.17 -0.04 4.32 4.74 2daqA7 THR 87 HG23 0.33 0.01 -0.09 -0.04 1.22 1.43 2daqA7 PHE 88 H 0.51 0.12 0.14 -0.55 8.34 8.55 2daqA7 PHE 88 HA -1.00 0.13 0.37 -0.75 4.62 3.37 2daqA7 PHE 88 HB2 0.17 0.06 0.17 -0.04 3.15 3.51 2daqA7 PHE 88 HB3 0.01 -0.11 0.09 -0.04 3.06 3.01 2daqA7 PHE 88 HD2 -0.54 -0.05 -0.00 -0.04 7.28 6.65 2daqA7 PHE 88 HE2 0.07 0.11 0.05 -0.04 7.38 7.56 2daqA7 PHE 88 HZ 0.14 -0.01 -0.04 -0.04 7.32 7.36 2daqA7 LYS 89 H 0.15 0.06 -0.30 -0.55 8.42 7.76 2daqA7 LYS 89 HA -0.14 0.08 0.30 -0.75 4.32 3.81 2daqA7 LYS 89 HB2 0.07 -0.12 -0.05 -0.04 1.87 1.73 2daqA7 LYS 89 HB3 0.01 0.18 -0.09 -0.04 1.79 1.85 2daqA7 LYS 89 HG2 0.03 -0.05 -0.13 -0.04 1.46 1.28 2daqA7 LYS 89 HG3 0.03 0.07 -0.16 -0.04 1.46 1.35 2daqA7 LYS 89 HD2 -0.06 -0.06 0.04 -0.04 1.69 1.57 2daqA7 LYS 89 HD3 -0.04 -0.07 -0.07 -0.04 1.68 1.46 2daqA7 LYS 89 HE2 -0.02 0.01 -0.26 -0.04 2.99 2.68 2daqA7 LYS 89 HE3 -0.00 0.21 -0.15 -0.04 2.99 3.01 2daqA7 LYS 90 H 0.03 0.17 -0.48 -0.55 8.42 7.58 2daqA7 LYS 90 HA -0.01 0.01 0.47 -0.75 4.32 4.04 2daqA7 LYS 90 HB2 0.05 0.12 0.18 -0.04 1.87 2.18 2daqA7 LYS 90 HB3 0.11 0.13 0.28 -0.04 1.79 2.26 2daqA7 LYS 90 HG2 0.14 -0.07 -0.05 -0.04 1.46 1.44 2daqA7 LYS 90 HG3 0.07 -0.10 0.09 -0.04 1.46 1.47 2daqA7 LYS 90 HD2 0.05 -0.03 0.08 -0.04 1.69 1.75 2daqA7 LYS 90 HD3 0.06 0.12 0.08 -0.04 1.68 1.90 2daqA7 LYS 90 HE2 0.11 0.03 0.03 -0.04 2.99 3.12 2daqA7 LYS 90 HE3 0.11 -0.07 0.03 -0.04 2.99 3.02 2daqA7 ALA 91 H -0.03 0.73 0.00 -0.55 8.40 8.55 2daqA7 ALA 91 HA 0.10 -0.14 0.38 -0.75 4.34 3.92 2daqA7 ALA 91 HB3 -0.15 0.01 -0.18 -0.04 1.41 1.04 2daqA7 LEU 92 H -0.45 0.92 -0.08 -0.55 8.37 8.21 2daqA7 LEU 92 HA -0.43 -0.02 0.40 -0.75 4.35 3.54 2daqA7 LEU 92 HB2 -0.30 0.08 0.21 -0.04 1.64 1.59 2daqA7 LEU 92 HB3 -0.23 0.02 0.04 -0.04 1.64 1.43 2daqA7 LEU 92 HG -1.29 0.10 -0.02 -0.04 1.64 0.39 2daqA7 LEU 92 HD13 -0.47 -0.06 -0.29 -0.04 0.93 0.06 2daqA7 LEU 92 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.48 2daqA7 GLU 93 H -0.17 0.71 0.04 -0.55 8.60 8.63 2daqA7 GLU 93 HA -0.12 -0.01 0.38 -0.75 4.29 3.79 2daqA7 GLU 93 HB2 -0.08 0.08 0.24 -0.04 2.09 2.29 2daqA7 GLU 93 HB3 -0.07 -0.05 0.06 -0.04 1.99 1.88 2daqA7 GLU 93 HG2 -0.07 -0.07 0.11 -0.04 2.34 2.27 2daqA7 GLU 93 HG3 -0.07 0.23 0.11 -0.04 2.34 2.58 2daqA7 GLU 94 H -0.14 0.62 -0.05 -0.55 8.60 8.48 2daqA7 GLU 94 HA -0.17 -0.03 0.37 -0.75 4.29 3.71 2daqA7 GLU 94 HB2 -0.11 0.13 0.22 -0.04 2.09 2.29 2daqA7 GLU 94 HB3 -0.26 -0.06 0.00 -0.04 1.99 1.63 2daqA7 GLU 94 HG2 -0.04 -0.03 0.08 -0.04 2.34 2.31 2daqA7 GLU 94 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 2daqA7 ALA 95 H -0.62 0.79 -0.10 -0.55 8.40 7.93 2daqA7 ALA 95 HA -1.73 -0.11 0.33 -0.75 4.34 2.08 2daqA7 ALA 95 HB3 -0.56 0.06 0.13 -0.04 1.41 1.00 2daqA7 ALA 96 H -0.32 0.59 -0.19 -0.55 8.40 7.95 2daqA7 ALA 96 HA -0.21 -0.03 0.41 -0.75 4.34 3.75 2daqA7 ALA 96 HB3 -0.06 0.00 0.13 -0.04 1.41 1.44 2daqA7 LYS 97 H -0.15 0.58 0.09 -0.55 8.42 8.37 2daqA7 LYS 97 HA -0.05 -0.03 0.35 -0.75 4.32 3.84 2daqA7 LYS 97 HB2 -0.11 0.06 0.16 -0.04 1.87 1.93 2daqA7 LYS 97 HB3 -0.10 -0.03 0.11 -0.04 1.79 1.72 2daqA7 LYS 97 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.36 2daqA7 LYS 97 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.41 2daqA7 LYS 97 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 2daqA7 LYS 97 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.54 2daqA7 LYS 97 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2daqA7 LYS 97 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2daqA7 ARG 98 H -0.21 0.63 -0.05 -0.55 8.46 8.28 2daqA7 ARG 98 HA -0.06 -0.03 0.34 -0.75 4.34 3.83 2daqA7 ARG 98 HB2 -0.23 0.24 0.15 -0.04 1.90 2.02 2daqA7 ARG 98 HB3 0.01 -0.07 -0.02 -0.04 1.80 1.68 2daqA7 ARG 98 HG2 -0.17 0.05 0.01 -0.04 1.67 1.52 2daqA7 ARG 98 HG3 -0.03 -0.07 -0.06 -0.04 1.67 1.47 2daqA7 ARG 98 HD2 0.09 -0.02 -0.02 -0.04 3.22 3.22 2daqA7 ARG 98 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2daqA7 PHE 99 H -0.05 0.55 -0.04 -0.55 8.34 8.25 2daqA7 PHE 99 HA -0.10 -0.08 0.40 -0.75 4.62 4.08 2daqA7 PHE 99 HB2 -0.36 0.02 0.20 -0.04 3.15 2.97 2daqA7 PHE 99 HB3 -0.15 0.21 0.19 -0.04 3.06 3.27 2daqA7 PHE 99 HD2 -0.03 -0.05 0.01 -0.04 7.28 7.17 2daqA7 PHE 99 HE2 0.09 -0.01 0.02 -0.04 7.38 7.44 2daqA7 PHE 99 HZ 0.10 -0.04 -0.01 -0.04 7.32 7.34 2daqA7 GLN 100 H 0.03 0.62 -0.16 -0.55 8.47 8.42 2daqA7 GLN 100 HA -0.09 -0.03 0.49 -0.75 4.36 3.98 2daqA7 GLN 100 HB2 -0.02 0.07 0.11 -0.04 2.15 2.28 2daqA7 GLN 100 HB3 -0.01 -0.09 0.08 -0.04 2.02 1.96 2daqA7 GLN 100 HG2 0.14 0.00 0.01 -0.04 2.40 2.51 2daqA7 GLN 100 HG3 0.03 -0.07 -0.17 -0.04 2.39 2.13 2daqA7 GLN 100 HE21 0.24 0.02 -0.05 -0.04 6.97 7.13 2daqA7 GLN 100 HE22 0.11 -0.04 -0.03 -0.04 7.69 7.68 2daqA7 GLU 101 H -0.06 0.57 -0.01 -0.55 8.60 8.56 2daqA7 GLU 101 HA -0.05 0.18 0.49 -0.75 4.29 4.15 2daqA7 GLU 101 HB2 -0.05 -0.06 0.12 -0.04 2.09 2.06 2daqA7 GLU 101 HB3 -0.04 -0.03 -0.00 -0.04 1.99 1.87 2daqA7 GLU 101 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.14 2daqA7 GLU 101 HG3 -0.06 -0.07 -0.58 -0.04 2.34 1.59 2daqA7 LEU 102 H -0.07 0.76 0.08 -0.55 8.37 8.60 2daqA7 LEU 102 HA -0.05 -0.05 0.27 -0.75 4.35 3.76 2daqA7 LEU 102 HB2 -0.10 0.07 0.09 -0.04 1.64 1.65 2daqA7 LEU 102 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.53 2daqA7 LEU 102 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 2daqA7 LEU 102 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 2daqA7 LEU 102 HD23 0.03 0.02 -0.17 -0.04 0.89 0.73 2daqA7 LYS 103 H -0.21 0.40 -0.25 -0.55 8.42 7.80 2daqA7 LYS 103 HA -0.12 -0.00 0.49 -0.75 4.32 3.93 2daqA7 LYS 103 HB2 -0.15 -0.08 0.06 -0.04 1.87 1.66 2daqA7 LYS 103 HB3 -0.31 -0.03 0.12 -0.04 1.79 1.52 2daqA7 LYS 103 HG2 -0.21 0.07 0.12 -0.04 1.46 1.40 2daqA7 LYS 103 HG3 -0.13 -0.02 -0.01 -0.04 1.46 1.26 2daqA7 LYS 103 HD2 -0.49 -0.08 0.03 -0.04 1.69 1.10 2daqA7 LYS 103 HD3 -0.48 0.09 -0.12 -0.04 1.68 1.13 2daqA7 LYS 103 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 2daqA7 LYS 103 HE3 -0.07 0.00 0.03 -0.04 2.99 2.92 2daqA7 ALA 104 H -0.10 0.43 -0.31 -0.55 8.40 7.88 2daqA7 ALA 104 HA -0.05 0.04 0.75 -0.75 4.34 4.32 2daqA7 ALA 104 HB3 -0.05 -0.08 0.20 -0.04 1.41 1.45 2daqA7 SER 105 H -0.05 0.19 -0.20 -0.55 8.46 7.86 2daqA7 SER 105 HA -0.04 0.14 0.98 -0.75 4.49 4.82 2daqA7 SER 105 HB2 -0.04 0.12 -0.07 -0.04 3.95 3.91 2daqA7 SER 105 HB3 -0.04 -0.04 0.15 -0.04 3.93 3.96 2daqA7 GLY 106 H -0.03 0.09 0.15 -0.55 8.43 8.09 2daqA7 GLY 106 HA2 -0.02 0.03 0.43 -0.51 4.01 3.94 2daqA7 GLY 106 HA3 -0.02 0.01 0.34 -0.51 4.01 3.82 2daqA7 PRO 107 HA -0.02 0.13 0.54 -0.51 4.44 4.58 2daqA7 PRO 107 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 2daqA7 PRO 107 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2daqA7 PRO 107 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 2daqA7 PRO 107 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 2daqA7 PRO 107 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 2daqA7 PRO 107 HD3 -0.02 0.14 0.24 -0.04 3.65 3.97 2daqA7 SER 108 H -0.01 0.23 0.14 -0.55 8.46 8.28 2daqA7 SER 108 HA -0.01 0.01 0.41 -0.75 4.49 4.15 2daqA7 SER 108 HB2 -0.02 0.05 -0.25 -0.04 3.95 3.69 2daqA7 SER 108 HB3 -0.01 -0.01 -0.11 -0.04 3.93 3.75 2daqA7 SER 109 H -0.01 0.17 0.13 -0.55 8.46 8.20 2daqA7 SER 109 HA -0.01 0.16 0.89 -0.75 4.49 4.78 2daqA7 SER 109 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 2daqA7 SER 109 HB3 -0.01 0.02 0.02 -0.04 3.93 3.93 2daqA7 GLY 110 H -0.01 0.20 0.07 -0.55 8.43 8.15 2daqA7 GLY 110 HA2 -0.01 0.11 0.28 -0.51 4.01 3.88 2daqA7 GLY 110 HA3 -0.01 0.12 0.14 -0.51 4.01 3.76